MMsINC Database Search


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MMsINC code: MMs03388533

Type: Neutral
Formula: C₁₈H₁₈N₃OS+

SMILES:

S1\C(=C/c2cccnc2)\C(=O)[N+](CCC)=C1Nc1ccccc1

InChI:

InChI=1/C18H17N3OS/c1-2-11-21-17(22)16(12-14-7-6-10-19-13-14)23-18(21)20-15-8-4-3-5-9-15/h3-10,12-13H,2,11H2,1H3/p+1/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5192 kcal/mol

Physical Properties
Molecular Weight: 324.428 g/mol	logS: -4.14975	SlogP: 3.5865	Reactive groups: 0

Topological Properties
Globularity: 0.0364604	Sterimol/B1: 2.16247	Sterimol/B2: 2.88407	Sterimol/B3: 3.0109
Sterimol/B4: 9.46557	Sterimol/L: 16.7432

Surface and Volume Properties
Accessible surface: 570.273	Positive charged surface: 366.977	Negative charged surface: 203.296	Volume: 314.75
Hydrophobic surface: 465.549	Hydrophilic surface: 104.724

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.